pqinput 0.0.2

Create input files for QDng calculations

Python package for making QDng calculations inputs

Module:

• inpxml.py: InpXML class with methods designed for the creation of xml structures intended as input files for quantum chemistry calculations with QDng package. Requires lxml.

Example:

propapar = {'dt': 0.165697, 'steps': 500, 'wcycle': 100, 'dir': 'propa_files', 'nfile': 'norm'}
prop = InpXML()
prop.program('propa', propapar, WFpar)
prop.propagation('Cheby', Hparams)
prop.addfilter('filterpost', {'expeconly':{'name':'Flux', 'int':'True'}})
prop.show()

Output: <qdng> <propa dt="0.165697" steps="500" wcycle="100" dir="propa_files" nfile="norm"> <propagator name="Cheby"> <hamiltonian name="Sum"> <T name="GridNablaSq" mass="1240"/> <V name="GridPotential" file="pot_Vg"/> </hamiltonian> </propagator> <wf file="wfguess"/> <filterpost> <expeconly name="Flux" int="True"/> </filterpost> </propa> </qdng>